2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid

C21H20F3N3O5 — CID 166626900

IUPAC2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C21H20F3N3O5/c1-13-10-14(4-9-17(13)32-20(2,3)18(28)29)11-27-19(30)26(12-25-27)15-5-7-16(8-6-15)31-21(22,23)24/h4-10,12H,11H2,1-3H3,(H,28,29)
InChIKeyHNJLCDLVIADBFX-UHFFFAOYSA-N
MW451.40 g/mol
LogP3.53
Rot. Bonds7

About 2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 166626900) has the molecular formula C21H20F3N3O5 and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID166626900
Molecular FormulaC21H20F3N3O5
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC Name2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C21H20F3N3O5/c1-13-10-14(4-9-17(13)32-20(2,3)18(28)29)11-27-19(30)26(12-25-27)15-5-7-16(8-6-15)31-21(22,23)24/h4-10,12H,11H2,1-3H3,(H,28,29)
InChIKeyHNJLCDLVIADBFX-UHFFFAOYSA-N
XLogP3.53
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

PPARalpha/delta agonist 1
CID 162423128
2-Methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
CID 166625361
2-[2,6-Diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166625971
2-[2-Chloro-6-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166626018
2-Methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid
CID 166626082
2-[2,6-Dimethyl-4-[[5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166626106
2-[2,6-Difluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166626719
2-[2-Fluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166627218
2-[2,6-Dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166627742
2-[4-[[4-(4-Bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 166627893
2-Methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propanoic acid
CID 166627897
2-[2-Chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166628087

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid (CID 166626900) is 2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid is Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is HNJLCDLVIADBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5/c1-13-10-14(4-9-17(13)32-20(2,3)18(28)29)11-27-19(30)26(12-25-27)15-5-7-16(8-6-15)31-21(22,23)24/h4-10,12H,11H2,1-3H3,(H,28,29).
What are the key properties of 2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 451.40 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 166626900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).